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CHEBI:82981 - (2S,4R)-terconazole

ChEBI IDCHEBI:82981
ChEBI Name(2S,4R)-terconazole
Stars
ASCII Name(2S,4R)-terconazole
DefinitionA 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have S and R configuration, respectively.
Last Modified25 February 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC26H31Cl2N5O3
Net Charge0
Average Mass532.472
Monoisotopic Mass531.18040
SMILES[H][C@@]1(COc2ccc(N3CCN(C(C)C)CC3)cc2)CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m1/s1
InChIKeyBLSQLHNBWJLIBQ-ZEQKJWHPSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S,4R)-terconazole (CHEBI:82981) is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine (CHEBI:82979)
(2S,4R)-terconazole (CHEBI:82981) is enantiomer of (2R,4S)-terconazole (CHEBI:82980)
Incoming Relation(s)
terconazole (CHEBI:9451) has part (2S,4R)-terconazole (CHEBI:82981)
(2R,4S)-terconazole (CHEBI:82980) is enantiomer of (2S,4R)-terconazole (CHEBI:82981)
IUPAC Name 
1-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine
Synonym  Source
(2S,4R)-(−)-terconazoleChEBI
Manual XrefsDatabases
LSM-6538LINCS
Registry NumbersSources
Reaxys:7471104Reaxys
Citations